Symposium

[W1-1am] International Symposium on Molecular Science - Physical Chemistry / Theoretical Chemistry, Chemoinformatics, Computational Chemistry - Cosponsored by Japan Society for Molecular Science

Wed. Mar 23, 2022 9:00 AM - 11:40 AM W1 (Online Meeting)

Chair, Symposium organizer: Yasuhiro Ohshima, Miho Hatanaka, Akiyoshi Hishikawa

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Opening Remarks （9:00 AM - 9:05 AM）

9:05 AM - 9:40 AM

[W1-1am-01] Light-induced dynamics of molecules probed by an ultrafast stopwatch

Keynote Lecture

^○Jian Wu¹ (1. East China Normal University)

[Lang.] English

9:40 AM - 10:00 AM

[W1-1am-02] Air lasing by population inversion in N₂⁺ induced by strong-field coherent coupling of the X, A and B states

Invited Lecture

^○Erik Loetstedt¹, Youyuan Zhang¹, Toshiaki Ando¹, Atsushi Iwasaki¹, Huailiang Xu², Kaoru Yamanouchi¹ (1. The University of Tokyo, 2. Jilin University)

[Lang.] English

10:00 AM - 10:20 AM

[W1-1am-03] Simulations of strong laser-driven multielectron dynamics using classical and quantum computers

Invited Lecture

^○Takeshi Sato¹ (1. The Univ. of Tokyo)

[Lang.] English

Break （10:20 AM - 10:25 AM）

10:25 AM - 11:00 AM

[W1-1am-04] Putting the ‘Chemistry’ back in to Chemical Vapour Deposition Nanomaterial Synthesis: Insight from Quantum Simulations

Asia Special Lecture

^○Alister Page¹ (1. University of Newcastle)

[Lang.] English

11:00 AM - 11:20 AM

[W1-1am-05] Ionic Liquid Kinetics on Polarizable Electrode Surface

Invited Lecture

^○Taichi Inagaki¹ (1. Keio University)

[Lang.] English

11:20 AM - 11:40 AM

[W1-1am-06] Multi-Scale Theoretical/Computational Approach to Heterogeneous Catalysis

Invited Lecture

^○Atsushi Ishikawa¹ (1. National Institute for Materials Science)

[Lang.] English

Symposium

[W1-1pm] International Symposium on Molecular Science - Physical Chemistry / Theoretical Chemistry, Chemoinformatics, Computational Chemistry - Cosponsored by Japan Society for Molecular Science

Wed. Mar 23, 2022 1:00 PM - 3:40 PM W1 (Online Meeting)

Chair, Symposium organizer: Satoshi Takahashi, Yasuteru Shigeta

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1:00 PM - 1:35 PM

[W1-1pm-01] Computer-aided drug design and screening of potential compounds to combat COVID-19

Keynote Lecture

^○THANYADA RUNGROTMONGKOL¹, Bodee Nutho², Panupong Mahalapbutr³, Kamonpan Sanachai¹, Supot Hannongbua¹, Kittikhun Wangkanont¹, Supakarn Chamni¹, Warinthorn Chavasiri¹, Tuanjai Somboon¹, Siwaporn Boonyasuppayakorn¹, Wanchai De-eknamkul¹, Tanatorn Khotavivattana¹ (1. Chulalongkorn University, 2. Mahidol University, 3. Khon Kaen University)

[Lang.] English

1:35 PM - 1:55 PM

[W1-1pm-02] Theoretical study of copper-catalyzed atom transfer radical addition reactions

Invited Lecture

^○Megumi Kayanuma¹ (1. AIST)

[Lang.] English

1:55 PM - 2:15 PM

[W1-1pm-03] Role of dynamics in conformational transitions and functions of biomolecules

Invited Lecture

^○Toshifumi Mori¹ (1. Kyushu Univ.)

[Lang.] English

Break （2:15 PM - 2:20 PM）

2:20 PM - 2:55 PM

[W1-1pm-04] Liquid-liquid phase separation in the tales of intrinsically disordered proteins

Keynote Lecture

^○Jie-rong Huang¹ (1. Institute of Biochemistry and Molecular Biology, National Yang Ming Chiao Tung University, Taiwan)

[Lang.] English

2:55 PM - 3:15 PM

[W1-1pm-05] The Stickers-and-Spacers Framework for Describing Biomolecular Phase Separation

Invited Lecture

^○Jeong-Mo Choi¹ (1. Pusan National University)

[Lang.] English

3:15 PM - 3:35 PM

[W1-1pm-06] Label-free observation of liquid-liquid phase separation in vitro and in a living cell using Raman microscopy

Invited Lecture

^○Shinji Kajimoto^1,2 (1. Tohoku University, 2. JST PRESTO)

[Lang.] English

Break （3:35 PM - 3:40 PM）

Symposium

[W1-1vn] International Symposium on Molecular Science - Physical Chemistry / Theoretical Chemistry, Chemoinformatics, Computational Chemistry - Cosponsored by Japan Society for Molecular Science

Wed. Mar 23, 2022 4:10 PM - 5:30 PM W1 (Online Meeting)

Chair, Symposium organizer: Tatsuya Ishiyama, Akiyoshi Hishikawa

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4:10 PM - 4:45 PM

[W1-1vn-01] Ion transport in concentrated aqueous electrolytes for Li-ion batteries

Asia Special Lecture

^○Jonggu Jeon¹ (1. Institute for Basic Science)

[Lang.] English

4:45 PM - 5:05 PM

[W1-1vn-02] Theoretical Investigation of Dielectric Constant at Monolayer Interfaces by Polarizable Molecular Dynamics Simulation

Invited Lecture

^○Lin Wang^1,2 (1. Department of Chemistry, Tohoku Univ., 2. ESICB, Kyoto Univ.)

[Lang.] English

5:05 PM - 5:25 PM

[W1-1vn-03] Understanding Charge-Transfer Reactions by Constrained Density Functional Theory

Invited Lecture

^○Tatsuya Joutsuka^1,2 (1. Ibaraki University, 2. Frontier Research Center for Applied Atomic Sciences)

[Lang.] English

Closing Remarks （5:25 PM - 5:30 PM）

Sessions

Asian International Symposium » International Symposium on Molecular Science - Physical Chemistry / Theoretical Chemistry, Chemoinformatics, Computational Chemistry - Cosponsored by Japan Society for Molecular Science

[W1-1am] International Symposium on Molecular Science - Physical Chemistry / Theoretical Chemistry, Chemoinformatics, Computational Chemistry - Cosponsored by Japan Society for Molecular Science

[W1-1am-01] Light-induced dynamics of molecules probed by an ultrafast stopwatch

Keynote Lecture

[W1-1am-02] Air lasing by population inversion in N₂⁺ induced by strong-field coherent coupling of the X, A and B states

Invited Lecture

[W1-1am-03] Simulations of strong laser-driven multielectron dynamics using classical and quantum computers

Invited Lecture

[W1-1am-04] Putting the ‘Chemistry’ back in to Chemical Vapour Deposition Nanomaterial Synthesis: Insight from Quantum Simulations

Asia Special Lecture

[W1-1am-05] Ionic Liquid Kinetics on Polarizable Electrode Surface

Invited Lecture

[W1-1am-06] Multi-Scale Theoretical/Computational Approach to Heterogeneous Catalysis

Invited Lecture

[W1-1pm] International Symposium on Molecular Science - Physical Chemistry / Theoretical Chemistry, Chemoinformatics, Computational Chemistry - Cosponsored by Japan Society for Molecular Science

[W1-1pm-01] Computer-aided drug design and screening of potential compounds to combat COVID-19

Keynote Lecture

[W1-1pm-02] Theoretical study of copper-catalyzed atom transfer radical addition reactions

Invited Lecture

[W1-1pm-03] Role of dynamics in conformational transitions and functions of biomolecules

Invited Lecture

[W1-1pm-04] Liquid-liquid phase separation in the tales of intrinsically disordered proteins

Keynote Lecture

[W1-1pm-05] The Stickers-and-Spacers Framework for Describing Biomolecular Phase Separation

Invited Lecture

[W1-1pm-06] Label-free observation of liquid-liquid phase separation in vitro and in a living cell using Raman microscopy

Invited Lecture

[W1-1vn] International Symposium on Molecular Science - Physical Chemistry / Theoretical Chemistry, Chemoinformatics, Computational Chemistry - Cosponsored by Japan Society for Molecular Science

[W1-1vn-01] Ion transport in concentrated aqueous electrolytes for Li-ion batteries

Asia Special Lecture

[W1-1vn-02] Theoretical Investigation of Dielectric Constant at Monolayer Interfaces by Polarizable Molecular Dynamics Simulation

Invited Lecture

[W1-1vn-03] Understanding Charge-Transfer Reactions by Constrained Density Functional Theory

Invited Lecture

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